4-[4-(pyridin-2-yl)pyrimidin-2-yl]thiomorpholine

• ChemBase ID: 795369
• Molecular Formular: C13H14N4S
• Molecular Mass: 258.34206
• Monoisotopic Mass: 258.09391747
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C13H14N4S/c1-2-5-14-11(3-1)12-4-6-15-13(16-12)17-7-9-18-10-8-17/h1-6H,7-10H2
• InChIKey: HCKKCQBRZRSZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-2-yl)pyrimidin-2-yl]thiomorpholine
• IUPAC Traditional name: 4-[4-(pyridin-2-yl)pyrimidin-2-yl]thiomorpholine
• Synonyms: 4-[4-(2-pyridinyl)-2-pyrimidinyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3971567
• LogD (pH = 7.4): 2.3989546
• Log P: 2.3989778
• Molar Refractivity: 74.6923 cm^3
• Polarizability: 29.449621 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.97
• LOG S: -2.81
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2